Bicarbonate Ion → HCID 44548095, compound

HRID 1550900Notes

Reaction equation

HRID 1550900 reaction equation
[C:79](=[O:80])([OH:81])[O-:82].[CH3:52][N:53]([C:54]([N:55]([CH3:56])[CH3:57])=[N+:58]1[c:59]2[c:60]([n:61][cH:62][cH:63][cH:64]2)[N+:65]([O-:66])=[N:67]1)[CH3:68].[CH3:84][N:85]([CH3:86])[CH:87]=[O:88].[CH:1]1([N:6]2[c:7]3[c:8]([cH:17][n:18][c:19]([NH:21][c:22]4[c:23]([O:31][CH3:32])[cH:24][c:25]([C:26](=[O:27])[OH:28])[cH:29][cH:30]4)[n:20]3)[N:9]([CH3:16])[C:10](=[O:15])[C:11]([F:13])([F:14])[CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1.[CH:69]([N:70]([CH:71]([CH3:72])[CH3:73])[CH2:74][CH3:75])([CH3:76])[CH3:77].[Na+:83].[O:33]1[CH2:34][O:35][c:36]2[c:37]1[cH:38][cH:39][c:40]([CH2:42][CH2:43][NH2:44])[cH:41]2.[OH2:78].[P-:45]([F:46])([F:47])([F:48])([F:49])([F:50])[F:51]>>[CH:1]1([N:6]2[c:7]3[c:8]([cH:17][n:18][c:19]([NH:21][c:22]4[c:23]([O:31][CH3:32])[cH:24][c:25]([C:26](=[O:28])[NH:44][CH2:43][CH2:42][c:40]5[cH:39][cH:38][c:37]6[c:36]([cH:41]5)[O:35][CH2:34][O:33]6)[cH:29][cH:30]4)[n:20]3)[N:9]([CH3:16])[C:10](=[O:15])[C:11]([F:13])([F:14])[CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1

Participants

10

Reactant 9

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 962WaterHCID 6228DimethylformamideHCID 9886HexafluorophosphateHCID 738741,3-Benzodioxole-5-ethanamineHCID 81531DiisopropylethylamineHCID 252529054-(9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b][1,4]diazepin-2-ylamino)-3-methoxybenzoic acidHCID 178484291HCID 178484291, compound

Product 1

HCID 44548095HCID 44548095, compound

Sources & evidence

ORD record
ord-d0631828fe8d45ad94ab2797013c399f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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